Chemoinformaics analysis of BENZYL-BENZOATE
Molecular Weight | 212.248 | nRot | 3 |
Heavy Atom Molecular Weight | 200.152 | nRig | 13 |
Exact Molecular Weight | 212.084 | nRing | 2 |
Solubility: LogS | -3.846 | nHRing | 0 |
Solubility: LogP | 3.509 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 32.9855 |
nHD | 0 | BPOL | 14.6425 |
QED | 0.731 |
Synth | 1.206 |
Natural Product Likeliness | -0.354 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.484 |
MDCK | 0.0000325 |
BBB | 0.25 |
PPB | 0.979194 |
VDSS | 0.931 |
FU | 0.0293544 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.235 |
CYP2c19-inh | 0.958 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.713 |
CYP2c9-sub | 0.098 |
CYP2d6-inh | 0.077 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.248 |
CL | 12.285 |
T12 | 0.803 |
hERG | 0.154 |
Ames | 0.019 |
ROA | 0.01 |
SkinSen | 0.505 |
Carcinogencity | 0.42 |
EI | 0.988 |
Respiratory | 0.038 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.622378 |